Abstract
Abstract : First-principles calculations based on spin-polarized density functional theory (DFT) and the generalized gradient approximation (GGA) have been used to study the adsorption of nitromethane (NM), 1,1-diamino-2,2-dinitroethylene (FOX7) and 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) on Al(111) surface. The calculations employ aluminum slab geometries and 3D periodic boundary conditions. Three surface models have been considered in these studies.
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